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CAS 1339058-04-6 YL 0919 molecular structure lightbox
CAS RN: 1339058-04-6

YL 0919

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Batchno.20260210 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1339058-04-6
  • Purity/Analytical Methods: >99.0%
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1339058-04-6 / 1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]pyridin-2-one;hydrochloride

Standard CAS: 1339058-04-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1339058-04-6
Multi CAS
No
Molecular Formula
C18H23ClN2O2
Molecular Weight
334.800000
Exact Mass
334.144806
SMILES
C1CN(CCC1(CN2C=CC=CC2=O)O)CC3=CC=CC=C3.Cl
InChI
InChI=1S/C18H22N2O2.ClH/c21-17-8-4-5-11-20(17)15-18(22)9-12-19(13-10-18)14-16-6-2-1-3-7-16;/h1-8,11,22H,9-10,12-15H2;1H
InChIKey
OXILSFMNCPZGAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93.85
TPSA
45.47

LogP / Solubility

WLOGP
2.3
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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